N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C20H22N2O3S — CID 52510370

IUPACN-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCCOc1cccc([C@H](C)NC(=O)C[C@@H]2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C20H22N2O3S/c1-3-25-15-8-6-7-14(11-15)13(2)21-19(23)12-18-20(24)22-16-9-4-5-10-17(16)26-18/h4-11,13,18H,3,12H2,1-2H3,(H,21,23)(H,22,24)/t13-,18-/m0/s1
InChIKeyXVNMGLFZHLYHLN-UGSOOPFHSA-N
MW370.47 g/mol
LogP3.77
Rot. Bonds6

About N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 52510370) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID52510370
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCCOc1cccc([C@H](C)NC(=O)C[C@@H]2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C20H22N2O3S/c1-3-25-15-8-6-7-14(11-15)13(2)21-19(23)12-18-20(24)22-16-9-4-5-10-17(16)26-18/h4-11,13,18H,3,12H2,1-2H3,(H,21,23)(H,22,24)/t13-,18-/m0/s1
InChIKeyXVNMGLFZHLYHLN-UGSOOPFHSA-N
XLogP3.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006978
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9218867
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276919
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9232458
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9231906
N-[(1R)-1-(furan-2-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9481930
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55699860
(2R)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 8751402
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607001
[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607220
N-[2-(3-fluorophenoxy)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55657436

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 52510370) is N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is CCOc1cccc([C@H](C)NC(=O)C[C@@H]2Sc3ccccc3NC2=O)c1.
What is the InChIKey of N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is XVNMGLFZHLYHLN-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-25-15-8-6-7-14(11-15)13(2)21-19(23)12-18-20(24)22-16-9-4-5-10-17(16)26-18/h4-11,13,18H,3,12H2,1-2H3,(H,21,23)(H,22,24)/t13-,18-/m0/s1.
What are the key properties of N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 370.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 52510370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).